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Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches

The desorption of a carbon monoxide molecule from a Ru(0001) surface was studied by means of X-ray Absorption Spectra (XAS) computed with Transition Potential (TP-DFT) and Time Dependent (TD-DFT) DFT methods. By unraveling the evolution of the CO electronic structure upon desorption, we observed tha...

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Detalles Bibliográficos
Autores principales:	Rodrigues, Gabriel L. S., Diesen, Elias, Voss, Johannes, Norman, Patrick, Pettersson, Lars G. M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Crystallographic Association 2022
Materias:	ARTICLES
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8759799/ https://www.ncbi.nlm.nih.gov/pubmed/35071691 http://dx.doi.org/10.1063/4.0000135

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